职  称:教授
研究方向:功能材料化学和应用量子化学
办公电话:NULL
办公地点:
电子邮件:yanlk924@nenu.edu.cn

个人简历

颜力楷,博士,教授,博士生导师,教育部新世纪优秀人才。曾先后在英国剑桥大学、西班牙罗维拉维尔吉利大学、日本九州大学和美国乔治华盛顿大学从事博士后研究和合作研究。 讲授本科生课程:晶体化学、量子化学半经验计算方法、材料晶体结构及其光电磁性质; 研究生课程:量子力学; 留学生课程:Quantum Chemistry。 从事应用量子化学和功能材料化学两个方向的研究。自2000年来,主要开展多金属氧酸盐及其衍生物的理论研究工作,深入探讨多金属氧酸盐及其衍生物的相对稳定性,成键特征,氧化还原性质及其非线性光学性质,以期寻找结构新颖,性能优异的多酸型材料。同时对共轭有机化合物及有机金属配合物的光学性质进行深入研究,探索结构-性质规律,为实验合成提供理论指导。 2000年9月—2003年6月 东北师范大学化学系物理化学专业量子化学方向 理学硕士学位 (导师:苏忠民教授) 2003年9月—2006年6月 东北师范大学化学系无机化学专业理论无机化学方向 理学博士学位 (导师:苏忠民教授) 2006年12月—2011.12 吉林大学理论化学研究所博士后(导师:孙家钟院士) 2005年4月—2006年4月 英国剑桥大学化学系访问学者 2006年10月—2006年12月西班牙罗维拉维尔吉利大学无机与物理化学系访问教授(Josep Maria Poblet教授研究组) 2007年11月—2009年7月 日本九州大学材料科学系JSPS研究员 2013年11月—2014年7月 美国乔治华盛顿大学客座教授 2012年12月—现在 东北师范大学化学系物理化学专业,教授,博士生导师

社会兼职

获奖情况 (数据来源:科学技术处、社会科学处)

  • 2007-12-26 吉林省科学技术进步一等奖

教学信息 (数据来源:教务处)

  • 量子力学
  • 化学史
  • 结晶化学原理

科研信息

  • 1. Likai Yan, Xavier López, Jorge J. Carbó, Richard Sniatynsky, Dean C. Duncan, Josep M. Poblet,* On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions, J. Am. Chem. Soc., 130, 8223-8233, 2008.
    2. Laia Vilà-Nadal, Antonio Rodríguez-Fortea, Likai Yan, Elizabeth F. Wilson, Leroy Cronin, Josep M. Poblet,* Nucleation Mechanisms of Molecular Oxides: A Study of the Assembly-Dissassembly of [W6O19]2- by Theory and Mass Spectrometry, Angew. Chem. Int. Ed., 48, 5452-5456, 2009.
    3. Yuanyuan Ma, Caixia Wu, Xiaojia Feng, Huaqiao Tan,* Li-Kai Yan, Yang Liu, Zhenhui Kang,* Enbo Wang, Yangguang Li*, Highly Efficient Hydrogen Evolution from Seawater by a Low-Cost and Stable CoMoP@C Electrocatalyst Superior to Pt/C, Energy Environ. Sci., 10, 788-798, 2017.
    4. Gang Yan, Caixia Wu, Huaqiao Tan,* Xiaojia Feng, Likai Yan,* Hongying Zang, Yangguang Li*, N-Carbon Coated P-W2C Composite as Efficient Electrocatalyst for Hydrogen Evolution Reactions over the Whole pH Range, J. Mater. Chem. A, 5, 765-772, 2017.
    5. Linlin Sun, Ting Zhang, Bo Zhu, Caixia Wu, Likai Yan,* Zhongmin Su,* Theoretical Design and Study on Hexamolybdate-Based Organic-Inorganic Hybrids with Double D-π-A Chains for High Performance p-Type Dye-Sensitized Solar Cells (DSSCs), Dyes Pigm., 137, 372-377, 2017.
    6. Rongji Liu, Guangjin Zhang*, Hongbin Cao, Suojiang Zhang, Yongbing Xie, Ali Haider, Ulrich Kortz*, Banghao Chen, Naresh S. Dalal*, Yongsheng Zhao, Linjie Zhi, Cai-Xia Wu, Li-Kai Yan*, Zhongmin Su, Bineta Keita, Enhanced Proton and Electron Reservoir Abilities of Polyoxometalate Grafted on Graphene for High-Performance Hydrogen Evolution, Energy Environ. Sci., 9, 1012-1023, 2016.
    7. Hanni Wu, Ting Zhang, Caixia Wu, Wei Guan, Likai Yan*, Zhongmin Su,* A Theoretical Design and Investigation on Zn-porphyrinpolyoxometalate Hybrids with Different p-Linkers for Searching High Performance Sensitizers of p-Type Dye-Sensitized Solar Cells, Dyes Pigm., 130, 168-175, 2016.
    8. Chunyan Li, Ting Zhang, Jiashu Chi, Likai Yan*, Zhongmin Su,* TDDFT Studies on the Chiroptical Properties of a Chiral Inorganic Polythioanion Möbius Strip, Inorg. Chem. Front., 3, 86-91, 2016.
    9. Hanni Wu, Jing Wang, Hong Li, Nana Ma, Ting Zhang, Shaoqing Shi, Likai Yan*, Zhongmin Su*, Structure and Frontier Molecular Orbital (FMO) Energies of a-Keggin-Type Polyoxometalate [PW12O40]3-: A systematical Study with Different Functionals of Density Functional Theory, Comput. Theor. Chem., 1089, 28-34, 2016.
    10. Bo Zhu, Wei Guan,* Likai Yan, Zhongmin Su*, Two-State Reactivity Mechanism of Benzene C−C Activation by Trinuclear Titanium Hydride, J. Am. Chem. Soc., 138, 11069-11072, 2016.
    11. Tengying M, Shizheng Wen, Likai Yan, Caixia Wu, Chunmei Zhang,* Min Zhang*, Zhongmin Su, The Transport Properties of Silicon and Carbon Nanotubes at the Atomic Scale: A First-Principles Study, Phys. Chem. Chem. Phys., 18, 23643-23650, 2016.
    12. Tengying Ma, Ting Zhang, Bo Zhu, Likai Yan, Zhongmin Su, Theoretical Studies on Oxidation-Switchable Second-Order Nonlinear Optical Responses of Metallosalen-Keggin 
    Polyoxometalate Derivatives, Rsc. Advances, 6, 53438-53443, 2016.
    13. Ting Zhang, Wei Guan, Yonghuai Wei, Tengying Ma, Likai Yan,* Zhongmin Su,* Theoretical Design of Organic-Inorganic Hybrids Based on Hexamolybdate toward High Performance Dye-Sensitized Solar Cells, Mol. Simulat., 42 (8), 688-692, 2016. 
    14. Tengying Ma, Shizheng Wen, Likai Yan, Caixia Wu, Chunmei Zhang,* Min Zhang,* Zhongmin Su,* The Transport Properties of Silicon and Carbon Nanotubes at the Atomic Scale: A First-Principles Study, Phys. Chem. Chem. Phys., 18 (34), 23643-23650, 2016.
    15. Likai Yan, Hanning Chen, Computational Modeling of Self-trapped Electrons in Rutile TiO2, Phys. Chem. Chem. Phys., 17, 29949-29957, 2015.
    16. Likai Yan, Hanning Chen, Migration of Holstein Polarons in Anatase TiO2, J. Chem. Theory Comput., 11, 4995-5001, 2014.
    17. Kun Zhou, Chao Qin, Liai Yan*, Wene Li, Xinlong Wang, Haining Wang, Kuizhan Shao, Zhongmin Su,* Rational Synthesis, Structural Characterization and Theoretical Exploration on Third-Order Nonlinear Optical Properties of Isolated Agn (n = 5, 8, 12) Alkynyl Clusters, Dyes Pigm., 113, 299-306, 2015.
    18. Ting Zhang, Wei Guan, Likai Yan*, Tengying Ma, Jing Wang and Zhongmin Su, Theoretical Studies on POM-Based Organic-Inorganic Hybrids Containing Double D-A1-π-A2 Chains for High-Performance p-Type, Dye-Sensitized Solar Cells (DSSCs), Phys. Chem. Chem. Phys.,17, 5459-5465, 2015.
    19. Caixia Wu,Tengying Ma, Likai Yan*,Ting Zhang, Zhongmin Su, Exploring the Electronic Propering Quantum Chemical Calculations, Phys. Chem. Chem. Phys., 17, 11521-11526, 2015. 
    20. Tengying Ma, Shizheng Wen, Caixia Wu, Likai Yan*, Min Zhang, Yuhe Kan, Zhongmin Su,* Theoretical Investigation of Armchair Silicene Nanoribbons with Application in Stretchable Electronics, J. Mater. Chem. C, 3, 10085-10090, 2015.
    21. Bo Zhu, Likai Yan*,Wei Guan, Zhongmin Su,* DFT Characterization on the Mechanism of Sulfoxidation with H2O2 Catalyzed by Tetranuclear Peroxotungstates [XO4{WO(O2)2}4]n- (X = SiIV, PV, SVI, AsV, and SeVI), Dalton Trans., 44, 9063-9070, 2015.
    22. Hanni Wu, Ting Zhang, Likai Yan*, Zhongmin Su, Exploration of Charge Transfer and Absorption Spectra of Porphyrin-Polyoxometalate Hybrids to Search for High Performance Sensitizers, RSC Adv., 5, 93659-93665, 2015.
    23. Linlin Sun, Jing Wang, Likai Yan*, Zhongmin Su, Exploring the Influence of Electron Donating/Withdrawing Groups on Hexamolybdate-Based Derivatives for Efficient p-Type Dye-Sensitized Solar Cells (DSSCs), Rsc. Advances, 5, 39821-39827, 2015.
    24. Caixia Wu, Likai Yan,* Ting Zhang, Zhongmin Su, Redox and Acidic Properties of Chalcogenidosubstituted Mixed-Metal Polyoxoanions: a DFT Study of α-[PW11O39ME]4- (M= Nb, Ta; E = O, S, Se), Inorg. Chem. Front., 2, 246-253, 2015.
    25. Ting Zhang, Wei Guan, Tengying Ma, Yan Lin, Likai Yan*, Zhongmin Su,* Theoretical Studies on Tricarbonyl Metal Derivatives of Lindqvist-Type Polyoxometalate Complexes: Electronic Structures and Nonlinear Optical Properties, Inorg. Chem. Front., 2, 544-549, 2015.
    26. Guangfu Li, Wei Guan, Shuang Du, Dongxia Zhu,* Guogang Shan, Xiaojuan Zhu, Likai Yan, Zhongmin Su,* Martin Bryce, Andrew P Monkman, Anion-Specific Aggregation Induced Phosphorescence Emission (AIPE) in an Ionic Iridium Complex in Aqueous Media, Chem. Commun., 51,16924-16927, 2015.
    27. Guangfu Li, Xinyao Ren, Guogang Shan, Weilong Che, Dongxia Zhu, Likai Yan, Zhongmin Su, Martin Bryce, New AIE-active Dinuclear Ir(III) Complexes with Reversible Piezochromic Phosphorescence Behaviour, Chem. Commun., 51, 13036-13039, 2015.
    28. Bo Zhu, Zhongling Lang, Nana Ma, Likai Yan*, Zhongmin Su, Bonding Interactions Between Sulfur Dioxide (SO2) and Monoruthenium(II)-Substituted Keggin-Type Polyoxometalates: Electronic Structures of Ruthenium-SO2 Adducts, Phys. Chem. Chem. Phys., 16, 18017-18022, 2014. 
    29. Ting Zhang, Nana Ma, Likai Yan*, Tengying Ma, Zhongmin Su, Theoretical Exploration on Switchable NLO Response Induced by Photochromic Properties of Covalently Connected Unsymmetrical Spiropyran-Polyoxometalate Complex, Dyes Pigm., 106, 105-110, 2014. 
    30. Bo Zhu, Zhongling Lang, Likai Yan*, Muhammad RamzanSaeedAshraf Janjua, Zhongmin Su, A Comparative DFT Study on the Mechanism of Olefin Epoxidation Catalyzed by Substituted Binuclear Peroxotungstates ([SeO4WO(O2)2MO(O2)2]n- (M = TiIV, VV, TaV, MoVI, WVI, TcVII, and ReVII)), Int. J. Quantum Chem., 114, 458-462, 2014. 
    31. Yonghuai Wei, Ting Zhang, Zhongling Lang, Likai Yan*, Zhongmin Su, Theoretical Design of Organoimido-Substituted Hexamolybdates with Different Electron Donors for Dye-Sensitized Solar Cells, Dyes Pigm., 102, 6-12, 2014. 
    32. Ting Zhang, Wei Guan, Shizheng Wen, Tengying Ma, Likai Yan*, Zhongmin Su, Theoretical Studies on Metalloporphyrin-Polyoxometalates Hybrid Complexes for Dye-Sensitized Solar Cells, J. Phys. Chem. C, 118, 29623-29628, 2014. 
    33. Ting Zhang, Likai Yan* Sha Cong, Wei Guan, Zhongmin Su, Prediction of Second-Order Nonlinear Optical Properties of Wells-Dawson Polyoxometalg. Chem. Front., 1, 65-70, 2014. 
    34. Weichao Chen, Likai Yan*, Caixia Wu, Xinlong Wang, Kuizhan Shao, Zhongmin Su, Enbo Wang, Assembly of Keggin-/Dawson-Type Polyoxotungstate Clusters with Different Metal Units and SeO32- Heteroanion Templates, Cryst. Growth Des., 14, 5099-5110, 2014. 
    35. Likai Yan, Mingshun Jin, Ping Song, Zhongmin Su, Electronic Properties of Unprecedented Bridging Organoimido-Substituted Hexamolybdate: New Insights from Density Functional Theory Study, J. Phys. Chem. B, 114, 3754-3758, 2010.
    36. Likai Yan, Anna Pomogaeva, Feng Long Gu, Yuriko Aoki, Theoretical Study on Nonlinear Optical Properties of Metalloporphyrin Using Elongation Method, Theor. Chem. Acc., 125, 511-520, 2010.
    37. Likai Yan, Shizheng Wen, Jianping Wang, Zhongmin Su, Influence of the Central Atom on the Electronic Properties of Lindqvist Polyoxometalates, Comput. Theor. Chem., 988, 1-5, 2012.
    38. Likai Yan, Mingshun Jin, Jia Zhuang, Chunguang Liu, Zhongmin Su, Chiachung Sun, Theoretical Study on the Considerable Second-Order Nonlinear Optical Properties of Naphthylimido-Substituted Hexamolybdates, J. Phys. Chem. A, 112, 9919-9923, 2008.
    39. Likai Yan, Guochun Yang, Wei Guan, Zhongmin Su, Rongshun Wang, Density Functional Study on the First Hyperpolarizabilities of Organoimido Derivatives of Hexamolybdates, J. Phys. Chem. B, 109 (47): 22332-22336, 2005.
    40. Likai Yan, Zhongmin Su, Wei Guan, Min Zhang, Guanhua Chen, Lin Xu, Enbo Wang, Why Does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative? Analysis of Stability, Bonding Character, and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study, J. Phys. Chem. B, 108 (45): 17337-17343, 2004. 
    41. Likai Yan, Zhuo Dou, Zhongmin Su, Wei Guan, Shaoqing Shi, A DFT Study on  Chem., 
    5126-5129. 2006.
    42. Jing Wang, Sha Cong, Shizheng Wen, Likai Yan*, Zhongmin Su, A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates, J. Phys. Chem. C, 117, 2245-2251, 2013.
    43. Yuanmei Sang, Likai Yan*, Jianping Wang, Zhongmin Su, TDDFT Studies on the Electronic Structures and Chiroptical Properties of Mono-Tin-Substituted Wells-Dawson Polyoxotungstates, J. Phys. Chem. A, 116, 4152-4158, 2012.
    44. Jianping Wang, Guochun Yang, Likai Yan*, Wei Guan, Shizheng Wen, Zhongmin Su, TDDFT Studies on Chiral Organophosphonate Substituted Divacant Keggin-type Polyoxotungstate: Diplex Multistep-Redox-Triggered Chiroptical and NLO Switch, Dalton Trans., 41(33): 10097-10104, 2012.
    45. Jianping Wang, Likai Yan*, Guochun Yang, Wei Guan, Zhongmin Su, TDDFT Studies on the Structures and ECD Spectra of Chiral Bisarylimidos Bearing Different Lengths of o-Alkoxy Chain-Substituted Polyoxomolybdates, J. Mol. Graph. Model., 35, 49-56, 2012.
    46. Jianping Wang, Likai Yan*, Wei Guan, Shizheng Wen, Zhongmin Su, The Structure-Property Relationship of Chiral 1,1'-Binaphthyl-Based Polyoxometalates: TDDFT Studies on the Static First Hyperpolarizabilities and the ECD Spectra, J. Mol. Graph. Model., 32, 1-8, 2012.
    47. Ting Zhang, Likai Yan*, Shizheng Wen, Sha Cong, Jianping Wang, Zhongmin Su, A DFT Study on the Second-Order Nonlinear Optical Properties of the Plenary Mixed-Metal Polyoxometalate, Mol. Simulat., 38(6): 518-524, 2012.
    48. Sha Cong, Likai Yan*, Ping Song, Wei Guan, Zhongmin Su, Jiazhong Sun, Electronic Properties and Stabilities of Methoxy-Substituted Lindqvist Polyoxometalates [Nb2W4O19CH3]3- by DFT, Chin. Sci. Bull., 57(9): 976-983, 2012.
    49. Yuanmei Sang, Likai Yan*, Shizheng Wen, Sha Cong, Zhongmin Su, Density Functional Theory Study on Electronic Properties of Lindqvist-Type [M6-nMonO19]p- ( M = W, Nb, Ta), Chem. J. Chin. U., 33(6): 1285-1289, 2012.
    50. Sha Cong, Likai Yan*, Shizheng Wen, Wei Guan, Zhongmin Su, Quantum Chemical Studies of Lindqvist-Type Polyoxometalates Containing Late 3d Transition Metals ([(py)MIIW5O18]4- (M = Fe, Co, Ni)): MII–N Bonding and Second-Order Nonlinear Optical Properties, Theor. Chem. Acc., 130, 1043-1053, 2011.
    51. Jianping Wang, Wei Guan, Likai Yan*, Zhongmin Su, DFT Studies on the Electronic Properties of Organometallic-Polyoxomolybdate Anions [CpnMo6O19-n](2-n)- (n=1 or 2): Revealing Bonding Features of Cp*-Mo, Comput. Theor. Chem., 976, 1-7, 2011.
    52. Guangjuan Xu, Yahui Zhao, Kuizhan Shao, Guangsheng Yang, Yaqian Lan, Zhongmin Su*, Likai Yan*, Syntheses and Characterizations of Five Coordination Polymers Constructed by 3,5-Bis(pyridin-3-ylmethoxy)Benzoic Acid Ligand, Polyhedron, 28, 3155-3161, 2009.
    53. Nana Ma, Shujun Li,  Likai Yan,  Yongqing Qiu,  Zhongmin Su, Switchable NLO Response Induced by Rotation of Metallacarboranes [Ni-III/IV(C2B9H11)(2)](-/0) and C-, B-
    Functionalized Derivatives, Dalton Trans., 43, 5069-5075, 2014. 
    54. Kun Zhou, Chao Qin, Xinlong Wang, Likai Yan, Fangming Wang, Zhongmin Su, Facile Assembly of 1D Multinuclear Ag-n (n=11, 11, 12) Alkynyl Chains with CF3COO-/CH3COO- as the Auxiliary Ligand, RSC Advances., 4, 60451-60459, 2014. 
    55. Kun Zhou, Chao Qin, Xinlong Wang, Likai Yan, Kuizhan Shao, Zhongmin Su,  Ag(I)-Mediated Formation of a 2D Cyano-Bridged Multinuclear Silver(I) Alkynyl Network Coupled with the C-C Bond Cleavage of Acetonitrile, CrystEngComm., 16, 10376-10379, 2014. 
    56. Kun Zhou, Yun Geng, Likai Yan, Xinlong Wang,  Xianchun Liu, Guogang Shan,  Kuizhan Shao, Zhongmin Su, Yingning Yu, An Ultrastable {Ag55Mo6} Nanocluster with A Ag-Centered Multishell Structure, Chem. Commun., 50, 11934-11937, 2014. 
    57. Kun Zhou, Chao Qin, Xinlong Wang, Kuizhan Shao, Likai Yan, Zhongmin Su, Unexpected 1D Self-Assembly of Carbonate-Templated Sandwich-Like Macrocycle-based Ag20S10 Luminescent Nanoclusters, CrystEngComm., 16, 7860-7864, 2014. 
    58. Kun Zhou, Chao Qin, Xinlong Wang, Kuizhan Shao, Likai Yan, Zhongmin Su,  Self-Assembly of an All-Thiol-Stabilized {Ag28S23} High-Nuclearity Luminescent Nanocluster with A "Crab-Like" Shape, Dalton Trans., 43, 10695-10699, 2014. 
    59. Guangfu Li, Yong Wu, Guogang Shan, Weilong Che, Dongxia Zhu, Baiqiao Song, Likai Yan, Zhongmin Su, Martin R Bryce. New Ionic Dinuclear Ir(III) Schiff base Complexes with Aggregation-Induced Phosphorescent Emission (AIPE), Chem. Commun.,50, 6977-6980, 2014. 
    60. Yuteng Zhang, Peng Huang, Chao Qin, Likai Yan, Baiqiao Song, Zhaoxia Yang, Kuizhan Shao, Zhongmin Su, A Novel Organic-Inorganic Hybrid Constructed from the Nyman-Type Dititanoniobate [Ti2Nb8O28](8-) and Copper-Organic Cations, Dalton Trans., 43, 9847-9850, 2014. 
    61. Dongying Du, Likai Yan, Zhongmin Su, Shunli Li, Yaqian Lan, Enbo Wang, Chiral polyoxometalate-based materials: From design syntheses to functional applications, Coord. Chem. Rev., 257, 702-717, 2013.
    62. Nana Ma, Likai Yan, Wei Guan, Yongqing Qiu, Zhongmin Su, Theoretical Investigation on Electronic Structure and Second-Order Nonlinear Optical Properties of Novel Hexamolybdate-
    Organoimido-(car)Borane Hybrid, Phys. Chem. Chem. Phys., 14(16): 5605-5612, 2012.
    63. Chan Yao, Likai Yan, Wei Guan, Chunguang Liu, Ping Song, Zhongmin Su, Prediction of Second-Order Optical Nonlinearity of Porphyrin-Metal-Polyoxometalate Sandwich Compounds, Dalton Trans., 39(33): 7645-7649, 2010.
    64. Ping Song, Likai Yan, Wei Guan, Chunguang Liu, Chan Yao, Zhongmin Su, A Theoretical Study on the Efficient Reversible Redox-Based Switching of the Second-Order Polarizabilities of Two-Dimensional Nonlinear Optical-Active Donor-Acceptor Phenanthroline-
    Hexamolybdate, J. Mol. Graph. Model., 29(1): 13-20, 2010.
    65. Chan Yao, Likai Yan, Wei Guan, Chunguang Liu, Ping Song, Zhongmin Su, Length-
    Dependent Direction-Tunable Charge-Transfer Behavior of Second-Order Optical Nonlinearity in Keggin-Type Organosilicone Derivative [PW11O39(RSi)2O]3-: A TDDFT Study, J. Clust. Sci., 21(2): 69-80, 2010.
    66. Ping Song, Likai Yan, Wei Guan, Jingdong Feng, Chunguang Liu, Zhongmin Su, The Comparative Investigation on Redox Property and Second-Order Nonlinear Response of Keggin-Type α-[PM12O39NPh]3-(M = W and Mo) and Mo6NPh, Chin. Sci. Bull., 54(2): 203-211, 2009.
    67. Jia Zhuang, Likai Yan, Chunguang Liu, Zhongmin Su, A Quantum Chemical Study of the Structure, Bonding Characteristics and NonlinearJ. Inorg. Chem., 2529-2535, 2009.
    68. Wei Guan, Likai Yan, Zhongmin Su, Enbo Wang, Xiaohong Wang, Density Functional Study of Protonation Sites of α-Keggin Isopolyanions, Int. J. Quantum Chem., 106, 1860-1864, 2006.
    69. Yaguang Chen, Likai Yan, Xiangrong Hao, Kun Liu, Xiaohong Wang, Pingping Lu, Synthesis, Crystal Structure and Quantum Study of Organoammonium Polyoxomolybdate with One-Dimension Chain Containing Face-Shared Molybdenum-Oxygen Octahedral, Inorg. Chim. Acta, 359, 2550-2554, 2006.
    70. Zhongling Lang, Wei Guan, Likai Yan, Shizheng Wen, Zhongmin Su, Lizhu hao, The Self-Assembly Mechanism of the Lindqvist Anion [W6O19]2- in Aqueous Solution: a Density Functional Theory Study, Dalton Trans., 41, 11361-11368, 2012.
    71. Hongliang Xu, Ronglin Zhong, Likai Yan, Zhongmin Su, Quantum Chemical Investigation on the Structure and First Hyperpolarizability for Substituted [n]Cyclacene, J Phys. Org. Chem., 25(2): 176-180, 2012.
    72. Chunguang Liu, Wei Guan, Likai Yan, Zhongmin Su, Bonding Interactions between Nitrous Oxide (N2O) and Mono-Ruthenium Substituted Keggin-Type Polyoxometalates: Electronic Structures of Ruthenium/N2O Adducts, Eur. J. Inorg. Chem., 489-494, 2011.
    73. Chunguang Liu, Wei Guan, Likai Yan, Zhongmin Su, Quantum Chemical Characterization of the Generation of High-Valent Oxoruthenium Species of Keggin Type Polyoxometalates: Electronic Structure and Bonding Features, Dalton Trans., 40, 2967-2974, 2011.
    74. Muhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Likai Yan, Zhongmin Su, A Karim, J Akbar, Quantum Chemical Design for Enhanced Second-Order NLO Response of Terpyridine-Substituted Hexamolybdates, Eur. J. Inorg. Chem., 22, 3466-3472, 2010.
    75. Chan Yao, Chunguang Liu, Likai Yan, Wei Guan, Ping Song, Zhongmin Su, Aspects of the Nonlinear Optical Properties as a Guide to Protonation Sites: A Theoretical Study upon α-Keggin [SiW12O40]4- and [SiV3W9O40]7-, J. Clust. Sci., 21(2): 69-80, 2010.
    76. Muhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Likai Yan, Zhongmin Su, Muhammad Ali, Iftikhar Hussain Bukhari, Prediction of Robustly Large Molecular Second-Order Nonlinear Optical Properties of Terpyridine-Substituted Hexamolybdates: Structural Modelling Towards a Rational Entry to NLO Materials, J. Mol. Graph. Model., 28, 735-745, 2010.
    77. Ping Song, Wei Guan, Likai Yan, Chunguang Liu, Chan Yao, Zhongmin Su, Theoretical Study on the Tetranuclear Endohedral Vanadyl Carboxylates with Guest-Switchable Redox Properties and Large Polarizability, Dalton Trans., 39(15): 3706-3713, 2010.
    78. Chunguang Liu, Wei Guan, Likai Yan, Zhongmin Su, Ping Song, Enbo Wang, Second-Order Nonlinear Optical Properties of Transition-Metal-Trisubstituted Polyoxometalate-Diphosphate Complexes: A Donor-Conjugated Bridge-Acceptor Paradigm for Totally Inorganic Nonlinear Optical Materials, J. Phys. Chem. C, 113(45): 19672-19676, 2009.
    79. Chunguang Liu, Wei Guan, Likai Yan, Ping Song, Zhongmin Su, Theoretical Studies on Nitrido Ruthenium (VI) Porphyrin and High Valent Ruthenium Nitrido Derivatives of Keggin Typical Polyoxometalate ([PW11O39{RuVIN}]4-): Electronic Structures and Bonding Features, Dalton Trans., 6208-6213, 2009.
    80. Liang Fang, Wei Guan, Likai Yan, Guochun Yang, Zhongmin Su, Lin Xu, Density Functional Study of Magnetic Exchange of Dinuclear Manganese Complexes with the Heteropolymolyanion: [MnII2(Xn+Mo9O33)2]2(n-10)- (X = PV, AsV, SeVI), Sci. China. Ser. B, 51(12): 1174-1181, 2008.
    81. Zhongling Lang, Wei Guan, Zhijian Wu, Likai Yan, Zhongmin Su, Building Blocks and Formation Thermodynamics of α-Keggin-Type [PW12O40]3- Anion, Comput. Theor. Chem., 999, 66-73, 2012.
    82. Shizheng Wen, Wei Guan, Zhongmin Su, Likai Yan, Stefano Sanvito, First Principle Investigation of Transport Properties of Lindqvist Derivatives Based Molecular Junction, J. Mol. Graph. Model., 38, 220-225, 2012.
    83. Kun Zhou, Chao Qin, Haibin Li, Likai Yan, Xinlong Wang, Guogang Shan, Zhongmin Su, Chuang Xu, Xiuli Wang, Assembly of a Luminescent Core-Shell Nanocluster Featuring a Ag34S26 Shell and a W6O216- Polyoxoanion Core, Chem. Commun., 48(44): 5844-5846, 2012.
    84. Wei Tao, Yuhe Kan, Shuixing Wu, Haibin Li, Likai Yan, Shiling Sun, Zhongmin Su, The Origin of the Unusual Broad and Intense Visible Absorption of Tetrathiafulvalene-Annulated Zinc Porphyrazine: A Density Functional Theory Study, J. Mol. Graph. Model., 33, 26-34, 2012.
    85. Shizheng Wen, Wei Guan, Jianping Wang, Zhongling Lang, Likai Yan, Zhongmin Su, Theoretical Investigation of Structural and Electronic Propertyies of [PW12O40]3- on Graphene Layer, Dalton Trans., 41, 4602-4607, 2012.
    86. Hongying Zang, Dongying Du, Shunli Li, Yaqian Lan, Guangsheng Yang, Likai Yan, Kuizhan Shao, Zhongmin Su, A Series of POM-Based Entangled Frameworks with the Rigid Ligand 1,4-bis (1-imidazolyl)Benzene and Different Isomers of Octamolybdate, J. Solid State. Chem., 184, 1141-1147, 2011.
    87. Hongying Zang, Yaqian Lan, Shunli Li, Guangsheng Yang, Kuizhan Shao, Xinlong Wang, Likai Yan, Zhongmin Su, Step-Wise Synthesis of Inorganic-Organic Hybrid Based on γ-Octamolybdate-Based Tectons, Dalton Trans., 40, 3176-3182, 2011.
    88. Ping Song, Wei Guan, Chunguang Liu, Likai Yan, Chan Yao, Zhongmin Su, Theoretical Study of the Impact Factor on Redox Property and Second-Order Nonlinear Response for Organoimido Derivatives of [Mo6O19]2-: Electron Donors with Magnitude of Conjugated Groups or Length of Conjugated Chain, J. Mol. Struc-Theo. Chem., 947(1-3): 9-15, 2010.
    89. Hongying Zang, Ke Tan, Wei Guan, Shunli Li, Guangsheng Yang, Kuizhan Shao, Likai Yan, Zhongmin Su, Inorganic-Organic Hybrid Compounds Based on the Co-existence of Different Isomers or Forms of Polymolybdate, Cryst. Eng. Comm., 12, 3684-3690, 2010.
    90. Guangjuan Xu, Yahui Zhao, Kuizhan Shao, Yaqian Lan, Xinlong Wang, Zhongmin Su, Likai Yan, Secondary Ligand-Directed Assembly of ZnII and CdII Coordination Architectures: From 1D to 3D Compounds Based on Pyridine Carboxylate Ligands, J. Mol. Struct., 98, 93-98, 2010.
    91. Ping Song, Chunguang Liu, Wei Guan, Likai Yan, Chan Yao, Zhongmin Su, Theoretical Investigation of Electronic Properties and Redox Properties for Purely Inorganic and Aryloxide Substituted Ti-Containing POM Derivatives, Mol. Phys., 108(12): 1553-1560, 2010.
    92. Shiling Sun, Guochun Yang, Chunsheng Qin, Yongqing Qiu, Likai Yan, Zhongmin Su, Rongshun Wang, The Influence of M•••M Attraction on Nonlinear Optical Proper(4): 865-873, 2010.
    93. Muhammad Ramzan Saeed Ashraf Janjua, Zhongmin Su, Wei Guan, Chunguang Liu, Likai Yan, Ping Song,  Gull Maheen, Tuning Second-Order Non-Linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials, Aust. J. Chem., 63(5): 836-844, 2010.
    94. Hongying Zang, Yaqian Lan, Zhongmin Su, Guangsheng Yang, Guangjuan Xu, Dongying Du, Lei Chen, Likai Yan, Construction of a Series of 0D, 2D and 3D Inorganic–Organic Hybrid Coordination Polymers Based on Octamolybdate and 2-(2-pyridyl)Imidazole and Its Derivative, Inorg. Chim. Acta., 363(1): 118-126, 2010. 
    95. Guangjuan Xu, Yahui Zhao, Kuizhan Shao, Gang Yuan, Zhongmin Su*, Likai Yan*, A Novel Luminescent 3D Metal-Organic Framework Possessing 4-fold Interpenetrating (3,4)-Connected Net, Inorg. Chem. Comm., 12, 969-971, 2009.
    96. Chunguang Liu, Wei Guan, Ping Song, Likai Yan, Zhongmin Su, Redox-Switchable Second-Order Nonlinear Optical Responses of Push-Pull Monotetrathiafulvalene-
    Metalloporphyrins, Inorg. Chem., 48, 6548-6554, 2009.
    97. Chunguang Liu, Zhongmin Su, Wei Guan, Likai Yan, Quantum Chemical Studies on High-Valent Metal Nitrido Derivatives of Keggin-Type Polyoxometalates ([PW11O39{MVIN}]4- (M = Ru, Os, Re)): MVI-N Bonding and Electronic Structures, Inorg. Chem., 48, 541-548, 2009.
    98. Muhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Chunguang Liu, Shabbir Muhammad, Likai Yan, Zhongmin Su, A Quantum Mechanical Study of the Second-Order Nonlinear Optical Properties of Aryldiazenido-Substituted Hexamolybdates: A Surprising Charge Transfer, Eur. J. Inorg. Chem., 5181-5188, 2009.
    99. Muhammad Ramzan Saeed Ashraf Janjua, Chunguang Liu, Wei Guan, Jia Zhuang, Shabbir Muhammad, Likai Yan, Zhongmin Su, Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates, J. Phys. Chem. A, 113(15): 3576-3587, 2009.
    100. Guangjuan Xu, Yahui Zhao, Kuizhan Shao, Yanhong Xu, Xinlong Wang, Zhongmin Su, Likai Yan, Syntheses and Characterization of Two Coordination Polymers Constructed by the Ligand 3,5-Bis(pyridin-4-ylmethoxy)Benzoic Acid, Z. Anorg. Allg. Chem., 635, 2671-2675, 2009.
    101. Hongying Zang, Yaqian Lan, Guangsheng Yang, Zhongmin Su, Xinlong Wang, Kuizhan Shao, Likai Yan, Two New Octamolybdate-Based Metal-Organic Polymers: Structures, Semiconducting and Photoluminescent Properties, J. Mol. Struct., 935, 69-74, 2009.
    102. Guangjuan Xu, Yahui Zhao, Kuizhan Shao, Yaqian Lan, Xinlong Wang, Zhongmin Su, Likai Yan, Three Novel 3D (3,8)-Connected Metal-Organic Frameworks Constructed from Flexible-Rigid Mixed Ligands, Cryst. Eng. Comm., 11, 1842-1848, 2009.
    103. Liang Zhao, Guochun Yang, Zhongmin Su, Likai Yan, Cooperative Enhancement of Two-Photon Absorption Cross Sections in Three-Branched Oligofluorene with Boron Center, J. Mol. Struc-Theo. Chem., 855, 69-76, 2008.
    104. Chan Yao, Wei Guan, Ping Song, Zhongmin Su, Jingdong Feng, Likai Yan, Zhijian Wu, Electronic Structures of 5d Transition Metal Monoxides by Density Functional Theory, Theor. Chem. Acc., 117, 115-122, 2007.
    105. Ping Song, Wei Guan, Chan Yao, Zhongmin Su, Zhijian Wu, Jingdong Feng, Likai Yan, Electronic Structures of 4d Transition Metal Monoxides by Density Functional Theory, Theor. Chem. Acc., 117, 407-415, 2007.
    106. Wei Guan, Guochun. Yang, Chunguang Liu, Ping Song, Liang Fang, Likai Yan, Zhongmin Su, Reversible Redox-Switchable Second-Order Optical Nonlinearity in Polyoxometalate: A Quantum Chemical Study of [PW11O39(ReN)]n- (n=3-7), Inorg. Chem., 47, 5245-5252, 2008.
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